(6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione

C25H31N5O4 — CID 125027158

IUPAC(6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
SMILESCC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2
InChIInChI=1S/C25H31N5O4/c1-16(2)21-26-18-8-5-6-9-19(18)30(21)15-20(31)29-12-7-10-25(11-13-29)14-17-22(32)27(3)24(33)28(4)23(17)34-25/h5-6,8-9,16H,7,10-15H2,1-4H3/t25-/m1/s1
InChIKeyZYVBNYCJMVCZII-RUZDIDTESA-N
MW465.55 g/mol
LogP1.94
Rot. Bonds3

About (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione

(6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione (PubChem CID 125027158) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione.

Molecular Properties

Compound Name(6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
PubChem CID125027158
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
SMILESCC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2
InChIInChI=1S/C25H31N5O4/c1-16(2)21-26-18-8-5-6-9-19(18)30(21)15-20(31)29-12-7-10-25(11-13-29)14-17-22(32)27(3)24(33)28(4)23(17)34-25/h5-6,8-9,16H,7,10-15H2,1-4H3/t25-/m1/s1
InChIKeyZYVBNYCJMVCZII-RUZDIDTESA-N
XLogP1.94
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
CID 124975914
1-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 16996586
1'-[4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoyl]-1,3-dimethylspiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
CID 155989812
1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-9-propyl-1,9-diazaspiro[4.5]decan-10-one
CID 162631229
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967444
1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 118790261
2-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 2985948
1-[2-(1-oxa-9-azaspiro[4.6]undecan-9-yl)-2-oxoethyl]quinoxalin-2-one
CID 72919012
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-bromobenzamide
CID 17009443
2-[2-[1-(4-chlorophenoxy)ethyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 16999048
2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 16999210
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 126431416

Frequently Asked Questions

What is the IUPAC name of (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The IUPAC name of (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione (CID 125027158) is (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione.
What is the SMILES notation for (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The canonical SMILES for (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione is CC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2.
What is the InChIKey of (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The InChIKey is ZYVBNYCJMVCZII-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16(2)21-26-18-8-5-6-9-19(18)30(21)15-20(31)29-12-7-10-25(11-13-29)14-17-22(32)27(3)24(33)28(4)23(17)34-25/h5-6,8-9,16H,7,10-15H2,1-4H3/t25-/m1/s1.
What are the key properties of (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
(6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione has a molecular weight of 465.55 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,3-dimethyl-1'-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione is sourced from PubChem (CID 125027158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).